| Program: | TURBOMOLE 6.4 |
| Formula: | H 2 Fe 1 O 1 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe0, ri-j, gridsize:m3) |
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
| Symmetry group of the molecule | c1 |
| Symmetry operators: | |
| c1(z) |
| Charge | 1 |
| Multiplicity | 4 |
| 1.000000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.463522 | -105.634523 | 4.828999 |
| y | 0.088345 | 0.303746 | 0.392090 |
| z | 4.892584 | -4.434932 | 0.457652 |
| μ [Debye] | 12.3694 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 391.256675 | -383.245491 | 8.011184 |
| yy | 19.344891 | -29.290828 | -9.945938 |
| zz | 4.554840 | -16.713092 | -12.158253 |
| xy | 8.868679 | -7.343254 | 1.525425 |
| xz | 24.983980 | -23.377353 | 1.606627 |
| yz | -1.961984 | 1.562334 | -0.399650 |
| 1/3 trace | -4.697669 |
| Anisotropy | 19.552059 |
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 19 |
| Occupied orbitals beta | 16 |
| Secondary orbitals alpha | 69 |
| Secondary orbitals beta | 72 |
| Number of basis functions | 88 |
| Total energy pbe0 | -1339.472595472 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.897 | (expected value: 3.750) |